2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide

C19H15BrF3N3O2 — CID 177350129

IUPAC2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide
SMILESCC(C(=O)N[C@@H](C)c1ccc(F)cc1F)c1nc2c(Br)c(F)ccc2[nH]c1=O
InChIInChI=1S/C19H15BrF3N3O2/c1-8(18(27)24-9(2)11-4-3-10(21)7-13(11)23)16-19(28)25-14-6-5-12(22)15(20)17(14)26-16/h3-9H,1-2H3,(H,24,27)(H,25,28)/t8?,9-/m0/s1
InChIKeyQTVBNCQTBQYSMS-GKAPJAKFSA-N
MW454.25 g/mol
LogP4.08
Rot. Bonds4

About 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide

2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide (PubChem CID 177350129) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide
PubChem CID177350129
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Name2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide
SMILESCC(C(=O)N[C@@H](C)c1ccc(F)cc1F)c1nc2c(Br)c(F)ccc2[nH]c1=O
InChIInChI=1S/C19H15BrF3N3O2/c1-8(18(27)24-9(2)11-4-3-10(21)7-13(11)23)16-19(28)25-14-6-5-12(22)15(20)17(14)26-16/h3-9H,1-2H3,(H,24,27)(H,25,28)/t8?,9-/m0/s1
InChIKeyQTVBNCQTBQYSMS-GKAPJAKFSA-N
XLogP4.08
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.25
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351739
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3,3-dimethylbutanamide
CID 177351831
2-amino-N-[1-(2,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 43702013
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496981
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351610
(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351657
N-[1-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 110879965
(2S)-2-amino-N-[1-(2,4-difluorophenyl)ethyl]butanamide;hydrochloride
CID 119269517
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
(2R)-2-cyclohexyl-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351823
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)acetamide
CID 177352087

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide?
The IUPAC name of 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide (CID 177350129) is 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide.
What is the SMILES notation for 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide?
The canonical SMILES for 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide is CC(C(=O)N[C@@H](C)c1ccc(F)cc1F)c1nc2c(Br)c(F)ccc2[nH]c1=O.
What is the InChIKey of 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide?
The InChIKey is QTVBNCQTBQYSMS-GKAPJAKFSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c1-8(18(27)24-9(2)11-4-3-10(21)7-13(11)23)16-19(28)25-14-6-5-12(22)15(20)17(14)26-16/h3-9H,1-2H3,(H,24,27)(H,25,28)/t8?,9-/m0/s1.
What are the key properties of 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide?
2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide has a molecular weight of 454.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-7-fluoro-3-oxo-4H-quinoxalin-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]propanamide is sourced from PubChem (CID 177350129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).